(+)-Vestitol
Basic information
- CAS
20879-05-4- Standard SMILES
COc1ccc([C@H]2COc3cc(O)ccc3C2)c(O)c1- InChIKey
XRVFNNUXNVWYTI-LLVKDONJSA-N- Molecular formula
- C16H16O4
- Average molar mass
- 272.29 g/mol
- Monoisotopic mass
- 272.10485899
Overview
(+)-vestitol is the S-enantiomer of vestitol. It has a role as a plant metabolite.
Names & identifiers
- Preferred name
- (+)-Vestitol
- IUPAC
- (3S)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
- English name
- 2',7-Dihydroxy-4'-methoxyisoflavan
- Molecular formula
- C16H16O4
- Molecular weight
- 272.3
Names & synonyms
(+)-Vestitol(3S)-Vestitol20879-05-4Vestitol, (+)-YRP165YV4NUNII-YRP165YV4NCHEBI:99712H-1-Benzopyran-7-ol, 3,4-dihydro-3-(2-hydroxy-4-methoxyphenyl)-, (3S)-2',7-ISOFLAVANDIOL, 4'-METHOXY-, (S)-(+)-RefChem:67558(S)-Vestitol(3S)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Show more names
[S,(+)]-3,4-Dihydro-3-(2-hydroxy-4-methoxyphenyl)-2H-1-benzopyran-7-ol
(3S)-3,4-Dihydro-3-(2-hydroxy-4-methoxyphenyl)-2H-1-benzopyran-7-ol(3S)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-olCHEMBL252913SCHEMBL13829404SCHEMBL30205823DTXSID10943131LMPK12080026
Database identifiers
- CAS
20879-05-4- PubChem CID
- 177149
- DTXSID
DTXSID10943131- ChEMBL
CHEMBL252913- ChEBI
CHEBI:9971- UNII
- YRP165YV4N
- Nikkaji
- J11.831A
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 322
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavans [PK1208]
Physicochemical properties
- Melting point
- 156 °C · 156 °C
- Boiling point
- 418.5 · 418.5±45.0 °C(Predicted)
- Density
- 1.282 · 1.282±0.06 g/cm3(Predicted)
- storage temp.
- -10 to · -10 to -25°C
- solubility
- 2 mg/mL, · DMSO: 2mg/mL, clear
- pka
- 9.53 · 9.53±0.40(Predicted)
- form
- powder
- color
- white to beige
- FDA UNII
- 165 YV4N · YRP165YV4N
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Additional notes
DefinitionChEBI: The S-enantiomer of vestitol.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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